2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid

C14H16N2O5 — CID 62927721

IUPAC2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid
SMILESCN1CCN(CCOc2ccccc2C(=O)O)C(=O)C1=O
InChIInChI=1S/C14H16N2O5/c1-15-6-7-16(13(18)12(15)17)8-9-21-11-5-3-2-4-10(11)14(19)20/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyZQOGLWBFQKUVQL-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.06
Rot. Bonds5

About 2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid

2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid (PubChem CID 62927721) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid
PubChem CID62927721
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid
SMILESCN1CCN(CCOc2ccccc2C(=O)O)C(=O)C1=O
InChIInChI=1S/C14H16N2O5/c1-15-6-7-16(13(18)12(15)17)8-9-21-11-5-3-2-4-10(11)14(19)20/h2-5H,6-9H2,1H3,(H,19,20)
InChIKeyZQOGLWBFQKUVQL-UHFFFAOYSA-N
XLogP0.06
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]benzoic acid
CID 43532506
2-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 55078506
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
1-[2-(2-acetylphenoxy)ethyl]pyrrolidin-2-one
CID 62019351
2-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43592998
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethoxy]benzoic acid
CID 43243887
2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 23009931
2-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid (CID 62927721) is 2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid is CN1CCN(CCOc2ccccc2C(=O)O)C(=O)C1=O.
What is the InChIKey of 2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid?
The InChIKey is ZQOGLWBFQKUVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-15-6-7-16(13(18)12(15)17)8-9-21-11-5-3-2-4-10(11)14(19)20/h2-5H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid?
2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 62927721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).